If you have problems during the execution of MRCC, please attach the output with an adequate description of your case as well as the followings:
  • the way mrcc was invoked
  • the way build.mrcc was invoked
  • the output of build.mrcc
  • compiler version (for example: ifort -V, gfortran -v)
  • blas/lapack versions
  • as well as gcc and glibc versions

This information really helps us during troubleshooting :)

Segmentation fault in xmrcc, works in 2019 release, broken in 2022

  • TiborGY
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1 year 11 months ago #1211 by TiborGY
Running the following input file with the recently released 2022 binary package results in a segmentation fault in xmrcc. The same input does not crash with the 2019 binary. Please find attached the output from the run with the 2022 release.
Code:
basis=aug-cc-pVDZ calc=CCSDT(Q) scftype=ROHF mult=2 charge=0 mem=32GB cctol=8 scftol=10 geom xyz  9      -1.0  H  -0.10149097 -1.03633805  0.36643410  H  -0.42881000 0.04070368  -1.01638384  H  -0.61347990 0.64796015  0.64989306  H  2.08460786 -0.20078248  -0.64982023  H  1.89993795 0.40647401  1.01645665  H  1.57261892 1.48351572  -0.36636130  C  0.00000000 0.00000000  0.00000000  C  1.47112796 0.44717768  0.00007281  F  -1.26562869 1.33676255  1.34075021

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  • kallay
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  • Mihaly Kallay
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1 year 11 months ago #1212 by kallay
Thank you for reporting this. It has been fixed. You will find the patches in the download area.

Best regards,
Mihaly Kallay

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